2-{3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-1H-1,3-benzodiazole

• ChemBase ID: 817764
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1c([nH]c2c1cccc2)CCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)CCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6/c1-2-6-16-15(5-1)21-17(22-16)7-3-10-23-11-13-24(14-12-23)18-19-8-4-9-20-18/h1-2,4-6,8-9H,3,7,10-14H2,(H,21,22)
• InChIKey: NWOIAHOSWCFUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-1H-1,3-benzodiazole
• Synonyms: 2-{3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.542986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6167125
• LogD (pH = 7.4): 1.6202449
• Log P: 2.2932565
• Molar Refractivity: 95.4515 cm^3
• Polarizability: 37.21438 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.82
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5